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56416-13-8

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Basic Information
CAS No.: 56416-13-8
Name: 2-(4-chlorobenzyl)butanedioic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 56416-13-8 (2-(4-chlorobenzyl)butanedioic acid)
Formula: C11H11ClO4
Molecular Weight: 242.66
Synonyms: 2-(4-Chlorobenzyl)succinic acid;
Density: 1.4 g/cm3
Boiling Point: 361.441 °C at 760 mmHg
Flash Point: 172.394 °C
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Specification

The 2-[(4-Chlorophenyl)methyl]butanedioic acid, with the CAS registry number 56416-13-8, is also known as Butanedioic acid, 2-[(4-chlorophenyl)methyl]-. This chemical's molecular formula is C11H11ClO4 and molecular weight is 242.66. What's more, its systematic name is called 2-(4-Chlorobenzyl)succinic acid.

Physical properties about 2-[(4-Chlorophenyl)methyl]butanedioic acid are: (1)ACD/LogP: 1.027; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -3.66; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 74.6 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 57.683 cm3; (15)Molar Volume: 173.35 cm3; (16)Polarizability: 22.868×10-24cm3; (17)Surface Tension: 58.818 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 172.394 °C; (20)Enthalpy of Vaporization: 64.075 kJ/mol; (21)Boiling Point: 361.441 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)CC(C(=O)O)CC(=O)O
(2) InChI: InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
(3) InChIKey: ZUYLPFIRBGKDRV-UHFFFAOYSA-N